4-methyl-5-(trifluoromethyl)cyclohexa-1,3-dien-1-amine

C8H10F3N — CID 90005370

IUPAC4-methyl-5-(trifluoromethyl)cyclohexa-1,3-dien-1-amine
SMILESCC1=CC=C(N)CC1C(F)(F)F
InChIInChI=1S/C8H10F3N/c1-5-2-3-6(12)4-7(5)8(9,10)11/h2-3,7H,4,12H2,1H3
InChIKeyITBSFOZYZKSSDG-UHFFFAOYSA-N
MW177.17 g/mol
LogP2.36
Rot. Bonds

About 4-methyl-5-(trifluoromethyl)cyclohexa-1,3-dien-1-amine

4-methyl-5-(trifluoromethyl)cyclohexa-1,3-dien-1-amine (PubChem CID 90005370) has the molecular formula C8H10F3N and a molecular weight of 177.17 g/mol. Its IUPAC name is 4-methyl-5-(trifluoromethyl)cyclohexa-1,3-dien-1-amine.

Molecular Properties

Compound Name4-methyl-5-(trifluoromethyl)cyclohexa-1,3-dien-1-amine
PubChem CID90005370
Molecular FormulaC8H10F3N
Molecular Weight177.17 g/mol
Exact Mass177.08
IUPAC Name4-methyl-5-(trifluoromethyl)cyclohexa-1,3-dien-1-amine
SMILESCC1=CC=C(N)CC1C(F)(F)F
InChIInChI=1S/C8H10F3N/c1-5-2-3-6(12)4-7(5)8(9,10)11/h2-3,7H,4,12H2,1H3
InChIKeyITBSFOZYZKSSDG-UHFFFAOYSA-N
XLogP2.36
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.17
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 4-methyl-5-(trifluoromethyl)cyclohexa-1,3-dien-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-(trifluoromethyl)cyclohexa-1,3-dien-1-amine?
The IUPAC name of 4-methyl-5-(trifluoromethyl)cyclohexa-1,3-dien-1-amine (CID 90005370) is 4-methyl-5-(trifluoromethyl)cyclohexa-1,3-dien-1-amine.
What is the SMILES notation for 4-methyl-5-(trifluoromethyl)cyclohexa-1,3-dien-1-amine?
The canonical SMILES for 4-methyl-5-(trifluoromethyl)cyclohexa-1,3-dien-1-amine is CC1=CC=C(N)CC1C(F)(F)F.
What is the InChIKey of 4-methyl-5-(trifluoromethyl)cyclohexa-1,3-dien-1-amine?
The InChIKey is ITBSFOZYZKSSDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F3N/c1-5-2-3-6(12)4-7(5)8(9,10)11/h2-3,7H,4,12H2,1H3.
What are the key properties of 4-methyl-5-(trifluoromethyl)cyclohexa-1,3-dien-1-amine?
4-methyl-5-(trifluoromethyl)cyclohexa-1,3-dien-1-amine has a molecular weight of 177.17 g/mol, XLogP of 2.36, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-(trifluoromethyl)cyclohexa-1,3-dien-1-amine is sourced from PubChem (CID 90005370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).